5-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-8-amine

C13H11N5O2 — CID 103141399

IUPAC5-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-8-amine
SMILESO=[N+]([O-])c1ccc(NCc2cn[nH]c2)c2cnccc12
InChIInChI=1S/C13H11N5O2/c19-18(20)13-2-1-12(11-8-14-4-3-10(11)13)15-5-9-6-16-17-7-9/h1-4,6-8,15H,5H2,(H,16,17)
InChIKeyBQORCVVCEHYBCQ-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.48
Rot. Bonds4

About 5-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-8-amine

5-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-8-amine (PubChem CID 103141399) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is 5-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-8-amine.

Molecular Properties

Compound Name5-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-8-amine
PubChem CID103141399
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name5-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-8-amine
SMILESO=[N+]([O-])c1ccc(NCc2cn[nH]c2)c2cnccc12
InChIInChI=1S/C13H11N5O2/c19-18(20)13-2-1-12(11-8-14-4-3-10(11)13)15-5-9-6-16-17-7-9/h1-4,6-8,15H,5H2,(H,16,17)
InChIKeyBQORCVVCEHYBCQ-UHFFFAOYSA-N
XLogP2.48
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-5-amine
CID 61000500
4-[[(5-nitroisoquinolin-8-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106381959
5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine
CID 103141219
N-(furan-2-ylmethyl)-5-nitroisoquinolin-8-amine
CID 103141136
2-[2-[(5-nitroisoquinolin-8-yl)amino]ethoxy]acetic acid
CID 103140462
3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid
CID 103140204
2-nitro-N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)aniline
CID 61000755
methyl 3-[(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103141394
(1S)-1-[4-[[(8-nitroisoquinolin-5-yl)amino]methyl]phenyl]ethanol
CID 94497975
N-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine
CID 103141733
5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol
CID 107318190
6-[(5-nitroisoquinolin-8-yl)amino]hexan-1-ol
CID 107848805

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-8-amine?
The IUPAC name of 5-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-8-amine (CID 103141399) is 5-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-8-amine.
What is the SMILES notation for 5-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-8-amine?
The canonical SMILES for 5-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-8-amine is O=[N+]([O-])c1ccc(NCc2cn[nH]c2)c2cnccc12.
What is the InChIKey of 5-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-8-amine?
The InChIKey is BQORCVVCEHYBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c19-18(20)13-2-1-12(11-8-14-4-3-10(11)13)15-5-9-6-16-17-7-9/h1-4,6-8,15H,5H2,(H,16,17).
What are the key properties of 5-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-8-amine?
5-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-8-amine has a molecular weight of 269.26 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-8-amine is sourced from PubChem (CID 103141399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).